FXG
  Mrv0541 02241213392D          

 31 33  0  0  0  0            999 V2000
   -0.3875   -1.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -0.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1033    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318    1.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    0.7962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178    0.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1033   -0.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -0.5808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -0.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 17  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 15  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 25 23  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07801

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNC(=O)C1=CC=CC(NC(=O)CCCCCNC2=C3N=CNC3=NC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)

> <INCHI_KEY>
WOYITRCGMUXUDE-UHFFFAOYSA-N

> <FORMULA>
C22H29N7O2

> <MOLECULAR_WEIGHT>
423.5114

> <EXACT_MASS>
423.238273207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010204417442113794

> <JCHEM_AVERAGE_POLARIZABILITY>
46.113711219840475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-3-{6-[(9H-purin-6-yl)amino]hexanamido}benzamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.496003203333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.773070269889859

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86969632025613

> <JCHEM_PKA_STRONGEST_BASIC>
4.074150299287858

> <JCHEM_POLAR_SURFACE_AREA>
124.69

> <JCHEM_REFRACTIVITY>
122.95969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07801

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide

$$$$